LAMMPS (22 Dec 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization

units           lj
dimension       2
atom_style      atomic

lattice         sq2 0.8442
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
region          box block 0 20 0 20 -0.1 0.1
create_box      1 box
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 800 atoms
  using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 5.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5
pair_modify     shift yes

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes

fix             1 all nve
fix             2 all enforce2d

#dump           1 all atom 100 dump.min

#dump           2 all image 50 image.*.jpg type type #               zoom 1.6 adiam 1.5
#dump_modify    2 pad 4

#dump           3 all movie 50 movie.mpg type type #               zoom 1.6 adiam 1.5
#dump_modify    3 pad 4

thermo          100

run             1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   5             -2.461717       0              2.532033       5.0190509    
       100   3.2788864     -0.74311698     0              2.5316708      15.912832    
       200   3.3041082     -0.77000277     0              2.5299752      15.602653    
       300   3.3840228     -0.84859211     0              2.5312006      15.188203    
       400   3.3916063     -0.85694601     0              2.5304208      15.383853    
       500   3.3136052     -0.77935263     0              2.5301106      15.833296    
       600   3.3888915     -0.85213743     0              2.532518       15.162759    
       700   3.2123675     -0.67642318     0              2.5319289      16.310565    
       800   3.3016275     -0.76569171     0              2.5318087      15.639335    
       900   3.4639203     -0.92788002     0              2.5317104      14.765912    
      1000   3.3256788     -0.79078181     0              2.5307399      15.599298    
Loop time of 0.175273 on 1 procs for 1000 steps with 800 atoms

Performance: 2464731.180 tau/day, 5705.396 timesteps/s, 4.564 Matom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.10736    | 0.10736    | 0.10736    |   0.0 | 61.25
Neigh   | 0.049286   | 0.049286   | 0.049286   |   0.0 | 28.12
Comm    | 0.0041019  | 0.0041019  | 0.0041019  |   0.0 |  2.34
Output  | 0.00020568 | 0.00020568 | 0.00020568 |   0.0 |  0.12
Modify  | 0.0099456  | 0.0099456  | 0.0099456  |   0.0 |  5.67
Other   |            | 0.004374   |            |       |  2.50

Nlocal:            800 ave         800 max         800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            317 ave         317 max         317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7743 ave        7743 max        7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify    delay 0 every 1 check yes

#dump_modify    1 every 25

thermo          50
min_style       cg
minimize        0.0 1.0e-6 10000 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
      1000   3.3256788     -0.79078181     0              2.5307399      15.599298    
      1050   3.3256788     -2.8361415      0              0.48538014     1.6090001    
      1100   3.3256788     -2.8661626      0              0.45535906     1.6175322    
      1150   3.3256788     -2.8783275      0              0.44319421     1.6293715    
      1200   3.3256788     -2.8838202      0              0.43770144     1.6393211    
      1250   3.3256788     -2.8956657      0              0.42585599     1.604841     
      1300   3.3256788     -2.9039122      0              0.41760945     1.6594733    
      1350   3.3256788     -2.9100776      0              0.4114441      1.7004165    
      1400   3.3256788     -2.9131297      0              0.40839199     1.7078217    
      1450   3.3256788     -2.9167506      0              0.40477104     1.7780477    
      1500   3.3256788     -2.916974       0              0.4045477      1.7981449    
      1550   3.3256788     -2.9169794      0              0.40454227     1.8023577    
      1600   3.3256788     -2.9169795      0              0.40454213     1.8030228    
      1650   3.3256788     -2.9169795      0              0.40454213     1.8030432    
      1700   3.3256788     -2.9169795      0              0.40454213     1.8030396    
      1750   3.3256788     -2.9169795      0              0.40454213     1.8030394    
      1800   3.3256788     -2.9169795      0              0.40454213     1.8030395    
      1803   3.3256788     -2.9169795      0              0.40454213     1.8030395    
Loop time of 0.284226 on 1 procs for 803 steps with 800 atoms

99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
    -0.790781812776473  -2.91697954354262  -2.91697954354261
  Force two-norm initial, final = 1905.4669 9.8251564e-07
  Force max component initial, final = 343.39191 3.0187799e-07
  Final line search alpha, max atom move = 1 3.0187799e-07
  Iterations, force evaluations = 803 1596

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.21643    | 0.21643    | 0.21643    |   0.0 | 76.15
Neigh   | 0.018269   | 0.018269   | 0.018269   |   0.0 |  6.43
Comm    | 0.0039745  | 0.0039745  | 0.0039745  |   0.0 |  1.40
Output  | 0.00038296 | 0.00038296 | 0.00038296 |   0.0 |  0.13
Modify  | 0.0030034  | 0.0030034  | 0.0030034  |   0.0 |  1.06
Other   |            | 0.04217    |            |       | 14.84

Nlocal:            800 ave         800 max         800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            329 ave         329 max         329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           6957 ave        6957 max        6957 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6957
Ave neighs/atom = 8.69625
Neighbor list builds = 85
Dangerous builds = 0
Total wall time: 0:00:00
